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194_6_258282303 Dupes Run TOTOPOL

Structure Data

Name

194_6_258282303

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.836

UC volume (Å³)

6728.039

avg. TD₁₀

774

Lattice Parameters

16.474

28.624

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 43 68 98 130 162 196 236 285 343 405 464
VS T1	4.4.4.5.6.8
CS T2	1 4 10 20 34 51 72 99 131 167 206 247 290 338 394 456
VS T2	4.4.5.12.8.8
CS T3	1 4 9 18 34 53 73 99 127 156 194 239 289 346 400 448
VS T3	4.5.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
10.24	7.32	2.12

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_258282303_bgbmin.cif
# energy = 0.005030
#FD = 17.84 T-atoms/1000 Angstroms^3

_cell_length_a           16.4745
_cell_length_b           16.4745
_cell_length_c           28.6242
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33165 0.48253 0.19806
O O_11_1 0.32916 0.44204 0.25000
O O_11_2 0.43781 0.56219 0.18535
O O_11_3 0.26371 0.52742 0.19647
O O_12_1 0.29580 0.39856 0.16015
Si Si2 0.28410 0.38974 0.10375
O O_22_1 0.17446 0.34892 0.09060
O O_23_1 0.31957 0.31952 0.08442
O O_25_1 0.34618 0.49285 0.08043
Si Si3 0.39007 0.28437 0.10365
O O_33_1 0.34906 0.17453 0.09079
O O_34_1 0.39932 0.29658 0.15987
O O_36_1 0.49295 0.34608 0.08008
Si Si4 0.48251 0.33112 0.19812
O O_44_1 0.44021 0.32464 0.25000
O O_44_2 0.56152 0.43848 0.18713
O O_44_3 0.52860 0.26430 0.19535
Si Si5 0.44408 0.55592 0.05287
O O_56_1 0.50004 0.49996 0.05027
O O_56_2 0.57703 0.42297 -0.00017
Si Si6 0.55601 0.44399 0.05256

_iza_sc_Energy_eV_TO2 = 0.005030

_iza_sc_FrameworkDensity = 17.835893

_iza_sc_avgTD10 = 772.800

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 43 68 98 130 162 196 236 285 343 405 464 
1 4 10 20 34 51 72 99 131 167 206 247 290 338 394 456 
1 4 10 20 34 51 72 99 131 167 206 247 290 338 394 456 
1 4 9 16 26 43 68 98 130 162 196 236 285 343 405 464 
1 4 9 18 34 53 73 99 127 156 194 239 289 346 400 448 
1 4 9 18 34 53 73 99 127 156 194 239 289 346 400 448

loop_
_iza_sc_VertexSymbols
4.4.4.5.6.8
4.4.5.12.8.8
4.4.5.12.8.8
4.4.4.5.6.8
4.5.4.8.4.8
4.5.4.8.4.8

#MMJT_TO_anneal_parms 53 16.474463362 28.624189247 0.331654598 0.482532028 0.198057749 0.284101847 0.389743184 0.103751435 0.390074553 0.284372594 0.103646324 0.482510090 0.331123239 0.198122438 0.555919449 0.052869150 0.443992543 0.052561915 0.329160145 0.442035781 0.562190327 0.185348425 0.527424655 0.196474554 0.295803411 0.398560222 0.160149229 0.348921187 0.090600013 0.319569849 0.319524407 0.084422271 0.346183358 0.492845664 0.080433435 0.174528024 0.090788544 0.399315088 0.296583351 0.159873524 0.492951484 0.346078871 0.080078077 0.440214938 0.324640088 0.438481365 0.187134806 0.264299540 0.195345646 0.499955332 0.050274742 0.422970189 -0.000165852 0.005029984
# Graph Descriptor
# 194
# 6
# 0 0 0 0 14 14 
# 15
# 0 26 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 35 1
# 1 0 2
# 1 0 4
# 2 37 2
# 2 0 3
# 2 0 5
# 3 26 3
# 3 34 3
# 3 37 3
# 4 0 5
# 4 7 5